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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.443653
Energy at 298.15K
HF Energy	-499.443653
Nuclear repulsion energy	45.286419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3185	3046	7.25	102.36	0.14	0.25
2	A'	1420	1358	9.65	1.70	0.73	0.85
3	A'	847	810	41.08	6.69	0.33	0.49
4	A'	141	135	94.34	0.04	0.75	0.86
5	A"	3343	3197	0.03	48.66	0.75	0.86
6	A"	1009	965	0.98	3.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.120	0.000
Cl2	-0.000	-0.586	0.000
H3	0.000	1.619	0.956
H4	0.000	1.619	-0.956

	C1	Cl2	H3	H4
C1		1.7064	1.0780	1.0780
Cl2	1.7064		2.4030	2.4030
H3	1.0780	2.4030		1.9119
H4	1.0780	2.4030	1.9119

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3184	3046	7.25	102.40	0.14	0.25
2	A₁	1420	1358	9.66
3	A₁	846	810	41.08
4	B₁	143	137	94.33
5	B₂	3342	3197	0.03
6	B₂	1009	966	0.98

Atom	y (Å)	z (Å)
C1	0.000	-1.121
Cl2	0.000	0.586
H3	0.956	-1.619
H4	-0.956	-1.619

	C1	Cl2	H3	H4
C1		1.7065	1.0781	1.0781
Cl2	1.7065		2.4031	2.4031
H3	1.0781	2.4031		1.9119
H4	1.0781	2.4031	1.9119

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.529		Br2	C1	H4	117.529
H3	C1	H4	124.943

Number	Element	Mulliken
1	C	-0.345
2	Cl	-0.021
3	H	0.183
4	H	0.183

	x	y	z	Total
	0.001	1.232	0.000	1.232
CHELPG
AIM
ESP

<r²>	32.222
(<r²>)^1/2	5.676

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)